NPs Basic Information
|
Name |
3-methyl-6,8-dihydroxyisocoumarin
|
| Molecular Formula | C10H8O4 | |
| IUPAC Name* |
6,8-dihydroxy-3-methylisochromen-1-one
|
|
| SMILES |
Cc1cc2cc(O)cc(O)c2c(=O)o1
|
|
| InChI |
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
|
|
| InChIKey |
OHHKDUWFPNAEHQ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 192.17 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.67 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.76 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.801 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 87.28% |
| Volume Distribution (VD): | 0.627 | Fu: | 15.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.808 |
| CYP2C19-inhibitor: | 0.179 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.291 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.451 | CYP2D6-substrate: | 0.609 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 9.641 | Half-life (T1/2): | 0.828 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.85 | AMES Toxicity: | 0.095 |
| Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.796 |
| Skin Sensitization: | 0.894 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.821 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.304 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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